From owner-nwchem-users@emsl.pnl.gov Mon Dec 18 05:53:34 2006 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.13.8/8.13.8) with ESMTP id kBIDrX5S023529 for ; Mon, 18 Dec 2006 05:53:34 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id kBIDrXBT023528 for nwchem-users-outgoing-0915; Mon, 18 Dec 2006 05:53:33 -0800 (PST) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: OK_Domains X-Ironport-SBRS: 1.6 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: Ao8CAM4rhkWBSgvrdGdsb2JhbACNbgE X-IronPort-AV: i="4.12,183,1165219200"; d="scan'208"; a="10231722:sNHT16373189" Mime-Version: 1.0 X-Sender: chipman@hertz.rad.nd.edu Message-Id: Date: Mon, 18 Dec 2006 08:53:26 -0500 To: nwchem-users@emsl.pnl.gov From: Dan Chipman Subject: [NWCHEM] NWChem file size problem Content-Type: text/plain; charset="us-ascii" ; format="flowed" Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk When running a single-cpu NWChem job to perform a tce/ccsd(t) open-shell calculation the program fails with the message: createfile: failed ga_create size=810112716 The only indication of where the message originated is that it came from somewhere in the "task tce energy" step. An otherwise identical job works fine when using a smaller basis set of 50 basis functions, but fails with a large basis set of 138 functions. I had LARGE_FILES set to true both during compilation and in the batch submission script. The scratch disk space available to the job is 32 Gb, which should be more than adequate. My questions are (1) what units are the ga_create size=810112716 given in; (2) where did the message originate; and (3) is there some setting I can easily change to get this job to run? Cheers, Dan Chipman